4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid

C31H33F3N2O5 — CID 87678132

IUPAC4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(=O)CCC(=O)O)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33F3N2O5/c1-40-27-13-12-24(41-31(32,33)34)18-23(27)19-35-26-16-17-36(28(37)14-15-29(38)39)20-25(26)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25-26,30,35H,14-17,19-20H2,1H3,(H,38,39)/t25-,26+/m0/s1
InChIKeyDDYVZECRWZHOFU-IZZNHLLZSA-N
MW570.61 g/mol
LogP5.60
Rot. Bonds11

About 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid

4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 87678132) has the molecular formula C31H33F3N2O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID87678132
Molecular FormulaC31H33F3N2O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Name4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(=O)CCC(=O)O)C[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33F3N2O5/c1-40-27-13-12-24(41-31(32,33)34)18-23(27)19-35-26-16-17-36(28(37)14-15-29(38)39)20-25(26)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25-26,30,35H,14-17,19-20H2,1H3,(H,38,39)/t25-,26+/m0/s1
InChIKeyDDYVZECRWZHOFU-IZZNHLLZSA-N
XLogP5.60
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
CID 19974855
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
1-[(3R,4S)-3-benzhydryl-4-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]propan-1-one
CID 69058843
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
CID 57122200
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
CID 154572821
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid (CID 87678132) is 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid is COc1ccc(OC(F)(F)F)cc1CN[C@@H]1CCN(C(=O)CCC(=O)O)C[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DDYVZECRWZHOFU-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H33F3N2O5/c1-40-27-13-12-24(41-31(32,33)34)18-23(27)19-35-26-16-17-36(28(37)14-15-29(38)39)20-25(26)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25-26,30,35H,14-17,19-20H2,1H3,(H,38,39)/t25-,26+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid?
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 570.61 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 87678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).